1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate

C15H17N3O3 — CID 174627764

IUPAC1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate
SMILESCc1nc(N)[nH]c(=O)c1CC(C)OC(=O)c1ccccc1
InChIInChI=1S/C15H17N3O3/c1-9(21-14(20)11-6-4-3-5-7-11)8-12-10(2)17-15(16)18-13(12)19/h3-7,9H,8H2,1-2H3,(H3,16,17,18,19)
InChIKeyBXPJNTKPYCKIBI-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.45
Rot. Bonds4

About 1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate

1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate (PubChem CID 174627764) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate.

Molecular Properties

Compound Name1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate
PubChem CID174627764
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate
SMILESCc1nc(N)[nH]c(=O)c1CC(C)OC(=O)c1ccccc1
InChIInChI=1S/C15H17N3O3/c1-9(21-14(20)11-6-4-3-5-7-11)8-12-10(2)17-15(16)18-13(12)19/h3-7,9H,8H2,1-2H3,(H3,16,17,18,19)
InChIKeyBXPJNTKPYCKIBI-UHFFFAOYSA-N
XLogP1.45
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate?
The IUPAC name of 1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate (CID 174627764) is 1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate.
What is the SMILES notation for 1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate?
The canonical SMILES for 1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate is Cc1nc(N)[nH]c(=O)c1CC(C)OC(=O)c1ccccc1.
What is the InChIKey of 1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate?
The InChIKey is BXPJNTKPYCKIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9(21-14(20)11-6-4-3-5-7-11)8-12-10(2)17-15(16)18-13(12)19/h3-7,9H,8H2,1-2H3,(H3,16,17,18,19).
What are the key properties of 1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate?
1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate has a molecular weight of 287.32 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)propan-2-yl benzoate is sourced from PubChem (CID 174627764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).